This dir contains scripts that demonstrate how to use LAMMPS as an MDI engine. LAMMPS as an engine performs the MD timestepping. The driver is a simple Python script. Every timestep the driver sends one or more commands to LAMMPS. See the MDI package documentation Build_extras.html#mdi and Build_extras.html#mdi for more details on how the LAMMPS MDI implementation works. -------------- NOTE: the Script.sh file has comands to perform all the runs listed below. -------------- File or ZMQ or mpi/two modes of messaging: % mpirun -np 1 lmp_mpi -v mode file -log log.client -in in.message.client & % mpirun -np 2 lmp_mpi -v mode file -log log.server -in in.message.server % mpirun -np 4 lmp_mpi -v mode zmq -log log.client -in in.message.client & % mpirun -np 1 lmp_mpi -v mode zmq -log log.server -in in.message.server % mpirun -np 2 lmp_mpi -v mode mpitwo -log log.client -in in.message.client & % mpirun -np 4 lmp_mpi -v mode mpitwo -log log.server -in in.message.server Or run with in.message.tilt.client/server. Don't run the tilt files with the "file" mode; they run too slow.